1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea

C12H16N2O2S — CID 18646397

IUPAC1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea
SMILESCSc1ccc([C@@H]2C[C@H]2CN(O)C(N)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-17-10-4-2-8(3-5-10)11-6-9(11)7-14(16)12(13)15/h2-5,9,11,16H,6-7H2,1H3,(H2,13,15)/t9-,11-/m0/s1
InChIKeyTTYFZGNSZSPNCI-ONGXEEELSA-N
MW252.34 g/mol
LogP2.28
Rot. Bonds4

About 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea

1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea (PubChem CID 18646397) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea
PubChem CID18646397
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea
SMILESCSc1ccc([C@@H]2C[C@H]2CN(O)C(N)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-17-10-4-2-8(3-5-10)11-6-9(11)7-14(16)12(13)15/h2-5,9,11,16H,6-7H2,1H3,(H2,13,15)/t9-,11-/m0/s1
InChIKeyTTYFZGNSZSPNCI-ONGXEEELSA-N
XLogP2.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea (CID 18646397) is 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea is CSc1ccc([C@@H]2C[C@H]2CN(O)C(N)=O)cc1.
What is the InChIKey of 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea?
The InChIKey is TTYFZGNSZSPNCI-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17-10-4-2-8(3-5-10)11-6-9(11)7-14(16)12(13)15/h2-5,9,11,16H,6-7H2,1H3,(H2,13,15)/t9-,11-/m0/s1.
What are the key properties of 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea?
1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea has a molecular weight of 252.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[(1R,2R)-2-(4-methylsulfanylphenyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 18646397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).